2-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;2-tert-butylbenzoic acid;4-tert-butyl-2-chloropyridine;bis(1-tert-butyl-2-fluorobenzene);1-tert-butyl-4-methylbenzene;bis(4-tert-butyl-2-methylpyridine);1-tert-butyl-3-methylsulfonylbenzene;bis(1-(3-tert-butylphenyl)ethanone);1-(4-tert-butylphenyl)ethenamine;1-(4-tert-butylphenyl)ethenol;3-tert-butylpyridine

C160H222ClF2N7O10S2 — CID 163714751

IUPAC2-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;2-tert-butylbenzoic acid;4-tert-butyl-2-chloropyridine;bis(1-tert-butyl-2-fluorobenzene);1-tert-butyl-4-methylbenzene;bis(4-tert-butyl-2-methylpyridine);1-tert-butyl-3-methylsulfonylbenzene;bis(1-(3-tert-butylphenyl)ethanone);1-(4-tert-butylphenyl)ethenamine;1-(4-tert-butylphenyl)ethenol;3-tert-butylpyridine
SMILESC=C(N)c1ccc(C(C)(C)C)cc1.C=C(O)c1ccc(C(C)(C)C)cc1.CC(=O)c1cccc(C(C)(C)C)c1.CC(=O)c1cccc(C(C)(C)C)c1.CC(C)(C)c1cccc(S(C)(=O)=O)c1.CC(C)(C)c1ccccc1C(=O)O.CC(C)(C)c1ccccc1C(N)=O.CC(C)(C)c1ccccc1F.CC(C)(C)c1ccccc1F.CC(C)(C)c1ccccc1S(N)(=O)=O.CC(C)(C)c1cccnc1.CC(C)(C)c1ccnc(Cl)c1.Cc1cc(C(C)(C)C)ccn1.Cc1cc(C(C)(C)C)ccn1.Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C12H17N.3C12H16O.C11H15NO.C11H16O2S.C11H14O2.C11H16.2C10H13F.C10H15NO2S.2C10H15N.C9H12ClN.C9H13N/c2*1-9(13)10-5-7-11(8-6-10)12(2,3)4;2*1-9(13)10-6-5-7-11(8-10)12(2,3)4;1-11(2,3)9-7-5-4-6-8(9)10(12)13;1-11(2,3)9-6-5-7-10(8-9)14(4,12)13;1-11(2,3)9-7-5-4-6-8(9)10(12)13;1-9-5-7-10(8-6-9)11(2,3)4;2*1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)8-6-4-5-7-9(8)14(11,12)13;2*1-8-7-9(5-6-11-8)10(2,3)4;1-9(2,3)7-4-5-11-8(10)6-7;1-9(2,3)8-5-4-6-10-7-8/h5-8H,1,13H2,2-4H3;5-8,13H,1H2,2-4H3;2*5-8H,1-4H3;4-7H,1-3H3,(H2,12,13);5-8H,1-4H3;4-7H,1-3H3,(H,12,13);5-8H,1-4H3;2*4-7H,1-3H3;4-7H,1-3H3,(H2,11,12,13);2*5-7H,1-4H3;4-6H,1-3H3;4-7H,1-3H3
InChIKeyKMJLKSLXLJPQRV-UHFFFAOYSA-N
MW2541.16 g/mol
LogP41.91
Rot. Bonds8

About 2-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;2-tert-butylbenzoic acid;4-tert-butyl-2-chloropyridine;bis(1-tert-butyl-2-fluorobenzene);1-tert-butyl-4-methylbenzene;bis(4-tert-butyl-2-methylpyridine);1-tert-butyl-3-methylsulfonylbenzene;bis(1-(3-tert-butylphenyl)ethanone);1-(4-tert-butylphenyl)ethenamine;1-(4-tert-butylphenyl)ethenol;3-tert-butylpyridine

2-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;2-tert-butylbenzoic acid;4-tert-butyl-2-chloropyridine;bis(1-tert-butyl-2-fluorobenzene);1-tert-butyl-4-methylbenzene;bis(4-tert-butyl-2-methylpyridine);1-tert-butyl-3-methylsulfonylbenzene;bis(1-(3-tert-butylphenyl)ethanone);1-(4-tert-butylphenyl)ethenamine;1-(4-tert-butylphenyl)ethenol;3-tert-butylpyridine (PubChem CID 163714751) has the molecular formula C160H222ClF2N7O10S2 and a molecular weight of 2541.16 g/mol. Its IUPAC name is 2-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;2-tert-butylbenzoic acid;4-tert-butyl-2-chloropyridine;bis(1-tert-butyl-2-fluorobenzene);1-tert-butyl-4-methylbenzene;bis(4-tert-butyl-2-methylpyridine);1-tert-butyl-3-methylsulfonylbenzene;bis(1-(3-tert-butylphenyl)ethanone);1-(4-tert-butylphenyl)ethenamine;1-(4-tert-butylphenyl)ethenol;3-tert-butylpyridine.

Molecular Properties

Compound Name2-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;2-tert-butylbenzoic acid;4-tert-butyl-2-chloropyridine;bis(1-tert-butyl-2-fluorobenzene);1-tert-butyl-4-methylbenzene;bis(4-tert-butyl-2-methylpyridine);1-tert-butyl-3-methylsulfonylbenzene;bis(1-(3-tert-butylphenyl)ethanone);1-(4-tert-butylphenyl)ethenamine;1-(4-tert-butylphenyl)ethenol;3-tert-butylpyridine
PubChem CID163714751
Molecular FormulaC160H222ClF2N7O10S2
Molecular Weight2541.16 g/mol
Exact Mass2538.62
IUPAC Name2-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;2-tert-butylbenzoic acid;4-tert-butyl-2-chloropyridine;bis(1-tert-butyl-2-fluorobenzene);1-tert-butyl-4-methylbenzene;bis(4-tert-butyl-2-methylpyridine);1-tert-butyl-3-methylsulfonylbenzene;bis(1-(3-tert-butylphenyl)ethanone);1-(4-tert-butylphenyl)ethenamine;1-(4-tert-butylphenyl)ethenol;3-tert-butylpyridine
SMILESC=C(N)c1ccc(C(C)(C)C)cc1.C=C(O)c1ccc(C(C)(C)C)cc1.CC(=O)c1cccc(C(C)(C)C)c1.CC(=O)c1cccc(C(C)(C)C)c1.CC(C)(C)c1cccc(S(C)(=O)=O)c1.CC(C)(C)c1ccccc1C(=O)O.CC(C)(C)c1ccccc1C(N)=O.CC(C)(C)c1ccccc1F.CC(C)(C)c1ccccc1F.CC(C)(C)c1ccccc1S(N)(=O)=O.CC(C)(C)c1cccnc1.CC(C)(C)c1ccnc(Cl)c1.Cc1cc(C(C)(C)C)ccn1.Cc1cc(C(C)(C)C)ccn1.Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C12H17N.3C12H16O.C11H15NO.C11H16O2S.C11H14O2.C11H16.2C10H13F.C10H15NO2S.2C10H15N.C9H12ClN.C9H13N/c2*1-9(13)10-5-7-11(8-6-10)12(2,3)4;2*1-9(13)10-6-5-7-11(8-10)12(2,3)4;1-11(2,3)9-7-5-4-6-8(9)10(12)13;1-11(2,3)9-6-5-7-10(8-9)14(4,12)13;1-11(2,3)9-7-5-4-6-8(9)10(12)13;1-9-5-7-10(8-6-9)11(2,3)4;2*1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)8-6-4-5-7-9(8)14(11,12)13;2*1-8-7-9(5-6-11-8)10(2,3)4;1-9(2,3)7-4-5-11-8(10)6-7;1-9(2,3)8-5-4-6-10-7-8/h5-8H,1,13H2,2-4H3;5-8,13H,1H2,2-4H3;2*5-8H,1-4H3;4-7H,1-3H3,(H2,12,13);5-8H,1-4H3;4-7H,1-3H3,(H,12,13);5-8H,1-4H3;2*4-7H,1-3H3;4-7H,1-3H3,(H2,11,12,13);2*5-7H,1-4H3;4-6H,1-3H3;4-7H,1-3H3
InChIKeyKMJLKSLXLJPQRV-UHFFFAOYSA-N
XLogP41.91
TPSA306.64 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms182
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002541.16
LogP ≤ 541.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 2-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;2-tert-butylbenzoic acid;4-tert-butyl-2-chloropyridine;bis(1-tert-butyl-2-fluorobenzene);1-tert-butyl-4-methylbenzene;bis(4-tert-butyl-2-methylpyridine);1-tert-butyl-3-methylsulfonylbenzene;bis(1-(3-tert-butylphenyl)ethanone);1-(4-tert-butylphenyl)ethenamine;1-(4-tert-butylphenyl)ethenol;3-tert-butylpyridine with MolForge

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Related Compounds

4-[5-[2-[1-[6-Tert-butyl-4-[5-[4-(cyclopropylsulfonylcarbamoyl)phenyl]-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-methylpropan-2-yl]-4-pyridinyl]-3-pyridinyl]-3-chlorobenzoic acid
CID 156077596
2-Chloro-4-propan-2-ylbenzoic acid;cumene;2-(1-methoxyethenyl)-5-propan-2-ylpyridine;methyl 4-propan-2-ylbenzoate;1-methylsulfonyl-3-propan-2-ylbenzene;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carboxylic acid;4-propan-2-yl-2-(trifluoromethyl)benzoic acid
CID 158986351
2-Tert-butylbenzamide;2-tert-butylbenzoic acid;4-tert-butyl-2-(difluoromethyl)pyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-3-fluoropyridine;tetrakis(4-tert-butyl-2-methylpyridine);1-tert-butyl-3-methylsulfonylbenzene;bis(1-(3-tert-butylphenyl)ethanone);1-(4-tert-butylphenyl)ethenamine;1-(4-tert-butylphenyl)ethenol;4-tert-butylpyridazine
CID 159168217
2-[2-(4-Acetamidophenyl)-2-oxoethyl]-6-(4-isocyanophenyl)benzoic acid;2-[2-[3-(aminomethyl)phenyl]-2-oxoethyl]-3-chloro-6-(5-methyl-3-pyridinyl)benzoic acid;4-benzyl-2-(3-carbamoylphenyl)-6-[2-(4-fluorophenyl)-2-oxoethyl]benzoic acid;3-fluoro-2-(4-methylphenyl)-6-[2-(3-methylsulfonylphenyl)-2-oxoethyl]benzoic acid;2-[2-[2-(methylcarbamoyl)-4-pyridinyl]-2-oxoethyl]-6-pyridin-4-ylbenzoic acid;2-[2-(2-methyl-4-pyridinyl)-2-oxoethyl]-6-[4-(2-oxopropyl)phenyl]benzoic acid
CID 162015862
4-Tert-butyl-3-[(5-cyano-2-pyridin-2-ylphenyl)methylsulfonyl]benzoic acid;3-[(4-chloro-5-methylsulfonyl-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[(4-fluoro-5-methylsulfonyl-2-pyridin-2-ylphenyl)methylsulfonyl]benzoic acid
CID 167551064
4-Tert-butyl-3-[(5-cyano-2-pyridin-2-ylphenyl)methylsulfonyl]benzoic acid;3-[(4-chloro-5-methylsulfonyl-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(1,2-thiazol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[(4-fluoro-5-methylsulfonyl-2-pyridin-2-ylphenyl)methylsulfonyl]benzoic acid
CID 167702212

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;2-tert-butylbenzoic acid;4-tert-butyl-2-chloropyridine;bis(1-tert-butyl-2-fluorobenzene);1-tert-butyl-4-methylbenzene;bis(4-tert-butyl-2-methylpyridine);1-tert-butyl-3-methylsulfonylbenzene;bis(1-(3-tert-butylphenyl)ethanone);1-(4-tert-butylphenyl)ethenamine;1-(4-tert-butylphenyl)ethenol;3-tert-butylpyridine?
The IUPAC name of 2-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;2-tert-butylbenzoic acid;4-tert-butyl-2-chloropyridine;bis(1-tert-butyl-2-fluorobenzene);1-tert-butyl-4-methylbenzene;bis(4-tert-butyl-2-methylpyridine);1-tert-butyl-3-methylsulfonylbenzene;bis(1-(3-tert-butylphenyl)ethanone);1-(4-tert-butylphenyl)ethenamine;1-(4-tert-butylphenyl)ethenol;3-tert-butylpyridine (CID 163714751) is 2-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;2-tert-butylbenzoic acid;4-tert-butyl-2-chloropyridine;bis(1-tert-butyl-2-fluorobenzene);1-tert-butyl-4-methylbenzene;bis(4-tert-butyl-2-methylpyridine);1-tert-butyl-3-methylsulfonylbenzene;bis(1-(3-tert-butylphenyl)ethanone);1-(4-tert-butylphenyl)ethenamine;1-(4-tert-butylphenyl)ethenol;3-tert-butylpyridine.
What is the SMILES notation for 2-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;2-tert-butylbenzoic acid;4-tert-butyl-2-chloropyridine;bis(1-tert-butyl-2-fluorobenzene);1-tert-butyl-4-methylbenzene;bis(4-tert-butyl-2-methylpyridine);1-tert-butyl-3-methylsulfonylbenzene;bis(1-(3-tert-butylphenyl)ethanone);1-(4-tert-butylphenyl)ethenamine;1-(4-tert-butylphenyl)ethenol;3-tert-butylpyridine?
The canonical SMILES for 2-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;2-tert-butylbenzoic acid;4-tert-butyl-2-chloropyridine;bis(1-tert-butyl-2-fluorobenzene);1-tert-butyl-4-methylbenzene;bis(4-tert-butyl-2-methylpyridine);1-tert-butyl-3-methylsulfonylbenzene;bis(1-(3-tert-butylphenyl)ethanone);1-(4-tert-butylphenyl)ethenamine;1-(4-tert-butylphenyl)ethenol;3-tert-butylpyridine is C=C(N)c1ccc(C(C)(C)C)cc1.C=C(O)c1ccc(C(C)(C)C)cc1.CC(=O)c1cccc(C(C)(C)C)c1.CC(=O)c1cccc(C(C)(C)C)c1.CC(C)(C)c1cccc(S(C)(=O)=O)c1.CC(C)(C)c1ccccc1C(=O)O.CC(C)(C)c1ccccc1C(N)=O.CC(C)(C)c1ccccc1F.CC(C)(C)c1ccccc1F.CC(C)(C)c1ccccc1S(N)(=O)=O.CC(C)(C)c1cccnc1.CC(C)(C)c1ccnc(Cl)c1.Cc1cc(C(C)(C)C)ccn1.Cc1cc(C(C)(C)C)ccn1.Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;2-tert-butylbenzoic acid;4-tert-butyl-2-chloropyridine;bis(1-tert-butyl-2-fluorobenzene);1-tert-butyl-4-methylbenzene;bis(4-tert-butyl-2-methylpyridine);1-tert-butyl-3-methylsulfonylbenzene;bis(1-(3-tert-butylphenyl)ethanone);1-(4-tert-butylphenyl)ethenamine;1-(4-tert-butylphenyl)ethenol;3-tert-butylpyridine?
The InChIKey is KMJLKSLXLJPQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N.3C12H16O.C11H15NO.C11H16O2S.C11H14O2.C11H16.2C10H13F.C10H15NO2S.2C10H15N.C9H12ClN.C9H13N/c2*1-9(13)10-5-7-11(8-6-10)12(2,3)4;2*1-9(13)10-6-5-7-11(8-10)12(2,3)4;1-11(2,3)9-7-5-4-6-8(9)10(12)13;1-11(2,3)9-6-5-7-10(8-9)14(4,12)13;1-11(2,3)9-7-5-4-6-8(9)10(12)13;1-9-5-7-10(8-6-9)11(2,3)4;2*1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)8-6-4-5-7-9(8)14(11,12)13;2*1-8-7-9(5-6-11-8)10(2,3)4;1-9(2,3)7-4-5-11-8(10)6-7;1-9(2,3)8-5-4-6-10-7-8/h5-8H,1,13H2,2-4H3;5-8,13H,1H2,2-4H3;2*5-8H,1-4H3;4-7H,1-3H3,(H2,12,13);5-8H,1-4H3;4-7H,1-3H3,(H,12,13);5-8H,1-4H3;2*4-7H,1-3H3;4-7H,1-3H3,(H2,11,12,13);2*5-7H,1-4H3;4-6H,1-3H3;4-7H,1-3H3.
What are the key properties of 2-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;2-tert-butylbenzoic acid;4-tert-butyl-2-chloropyridine;bis(1-tert-butyl-2-fluorobenzene);1-tert-butyl-4-methylbenzene;bis(4-tert-butyl-2-methylpyridine);1-tert-butyl-3-methylsulfonylbenzene;bis(1-(3-tert-butylphenyl)ethanone);1-(4-tert-butylphenyl)ethenamine;1-(4-tert-butylphenyl)ethenol;3-tert-butylpyridine?
2-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;2-tert-butylbenzoic acid;4-tert-butyl-2-chloropyridine;bis(1-tert-butyl-2-fluorobenzene);1-tert-butyl-4-methylbenzene;bis(4-tert-butyl-2-methylpyridine);1-tert-butyl-3-methylsulfonylbenzene;bis(1-(3-tert-butylphenyl)ethanone);1-(4-tert-butylphenyl)ethenamine;1-(4-tert-butylphenyl)ethenol;3-tert-butylpyridine has a molecular weight of 2541.16 g/mol, XLogP of 41.91, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;2-tert-butylbenzoic acid;4-tert-butyl-2-chloropyridine;bis(1-tert-butyl-2-fluorobenzene);1-tert-butyl-4-methylbenzene;bis(4-tert-butyl-2-methylpyridine);1-tert-butyl-3-methylsulfonylbenzene;bis(1-(3-tert-butylphenyl)ethanone);1-(4-tert-butylphenyl)ethenamine;1-(4-tert-butylphenyl)ethenol;3-tert-butylpyridine is sourced from PubChem (CID 163714751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).